CompChem-Database: compound details

CompChem-Database: details for selected entry

DB04468_p7 (4779)

Formula C₂₆H₃₀NO₂

MW 388.53

InChIKey TXUZVZSFRXZGTL-HKOHMTAENA-O

Entry_Date 2023-09-01

Net_Charge 1

Number_Atoms 59

Number_Heavy_Atoms 29

Number_Rings 3

Number_Bonds 61

Rotat_Bonds 9

Unbranched_Chain 3

Chiral_Centers 0

ONatoms 3

HB_Donor 2

HB_Acceptor 1

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 0

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 3

Lipinski_Violations 1

XLogP3 0

XLogP 5.57

logP 4.2846

PSA 33.9

MR 123.003

ABS 0.55

Solubility moderately

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol 134.41818

PM7_Total_Energy_ev -4367.60758

PM7_Electronic_Energy_ev -38336.55223

PM7_Dipole_Debye 31.67416

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.519

PM7_LUMO_Energy_ev -4.307

PM7_COSMO_Area_square_ang 429.01

PM7_COSMO_Volue_cubic_ang 511.03

PM7_Electron_Affinity_ev 4.307

PM7_Ionization_Energy_ev 10.519

PM7_Energy_Gap_ev 6.212

PM7_Global_Hardness_ev 3.106

PM7_Global_Softness_ev 0.32195750160978753

PM7_Chemical_Potential_ev -7.413

PM7_Electronigativity_ev 7.413

PM7_Back_Donation_Energy_ev -0.7765

PM7_Electrophilicity_ev 8.846195911139729

OPENEYE_Name 2-[4-[(~{Z})-1-(4-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]ethyl-dimethyl-ammonium

SMILES c1ccc(cc1)C(=C(c2ccc(cc2)O)c3ccc(cc3)OCC[NH+](C)C)CC

Canonical_SMILES CC/C(=C(c1ccc(cc1)O)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1

InChI 1/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/p+1/fC26H30NO2/h27H/q+1

InChI_3D 1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/p+1/b26-25-

AuxInfo 1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,25,26,16,14,15,17,18,20,19,27,28,29/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;s14s15;s16w19;;;;s20s21;;s25;s22s23s25;s17;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,5.7579,0;1.7335,5.7579,0;3.2462,3.1379,0;2.3787,1.6354,0;-.0015,6.7631,0;1.7335,6.7631,0;4.1167,2.6353,0;3.2492,1.1328,0;.866,5.2604,0;2.3816,2.6354,0;0,2.0104,0;.866,7.2708,0;4.1226,1.6302,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;7.0867,3.4962,0;8.4528,3.1302,0;-.866,3.5104,0;6.7207,2.1302,0;5.8547,1.6302,0;7.5867,2.6302,0;.866,8.2708,0;4.9887,1.1302,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5073,0;2.1662,5.5073,0;3.2454,3.6379,0;1.9453,1.386,0;-.4352,7.0118,0;2.1673,7.0118,0;4.549,2.8866,0;3.2477,.6328,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;6.6537,3.2462,0;7.5197,3.7462,0;6.8367,3.9292,0;8.2028,3.5632,0;8.7028,2.6972,0;8.8858,3.3802,0;-1.116,3.0774,0;-.616,3.9434,0;6.4707,2.5632,0;6.9707,1.6972,0;6.1047,1.1972,0;5.6047,2.0632,0;.433,8.5208,0;7.8367,2.1972,0;

Duplicates DB04468_p7

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04468_p7.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04468_p7.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04468_p7.sdf

Formula	C₂₆H₃₀NO₂
MW	388.53
InChIKey	TXUZVZSFRXZGTL-HKOHMTAENA-O
Entry_Date	2023-09-01
Net_Charge	1
Number_Atoms	59
Number_Heavy_Atoms	29
Number_Rings	3
Number_Bonds	61
Rotat_Bonds	9
Unbranched_Chain	3
Chiral_Centers	0
ONatoms	3
HB_Donor	2
HB_Acceptor	1
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	0
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	3
Lipinski_Violations	1
XLogP3	0
XLogP	5.57
logP	4.2846
PSA	33.9
MR	123.003
ABS	0.55
Solubility	moderately
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	134.41818
PM7_Total_Energy_ev	-4367.60758
PM7_Electronic_Energy_ev	-38336.55223
PM7_Dipole_Debye	31.67416
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.519
PM7_LUMO_Energy_ev	-4.307
PM7_COSMO_Area_square_ang	429.01
PM7_COSMO_Volue_cubic_ang	511.03
PM7_Electron_Affinity_ev	4.307
PM7_Ionization_Energy_ev	10.519
PM7_Energy_Gap_ev	6.212
PM7_Global_Hardness_ev	3.106
PM7_Global_Softness_ev	0.32195750160978753
PM7_Chemical_Potential_ev	-7.413
PM7_Electronigativity_ev	7.413
PM7_Back_Donation_Energy_ev	-0.7765
PM7_Electrophilicity_ev	8.846195911139729
OPENEYE_Name	2-[4-[(~{Z})-1-(4-hydroxyphenyl)-2-phenyl-but-1-enyl]phenoxy]ethyl-dimethyl-ammonium
SMILES	c1ccc(cc1)C(=C(c2ccc(cc2)O)c3ccc(cc3)OCC[NH+](C)C)CC
Canonical_SMILES	CC/C(=C(c1ccc(cc1)O)/c1ccc(cc1)OCC[NH+](C)C)/c1ccccc1
InChI	1/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/p+1/fC26H30NO2/h27H/q+1
InChI_3D	1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/p+1/b26-25-
AuxInfo	1/1/N:21,22,23,24,1,2,3,4,5,6,7,8,9,10,11,12,13,25,26,16,14,15,17,18,20,19,27,28,29/E:(2,3)(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)/F:m/E:m/rA:59nCCCCCCCCCCCCCCCCCCCCCCCCCCN+OOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:d1;s1;s2;d3;;;;;d6;s7;d8;s9;s6d7;s8d9;d4s5;s10d11;s12d13;s14s15;s16w19;;;;s20s21;;s25;s22s23s25;s17;s18s26;s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;s13;s21;s21;s21;s22;s22;s22;s23;s23;s23;s24;s24;s25;s25;s26;s26;s28;s27;/rC:;-.8675,.4975,0;.8675,.4975,0;-.8675,1.5027,0;.8675,1.5027,0;-.0015,5.7579,0;1.7335,5.7579,0;3.2462,3.1379,0;2.3787,1.6354,0;-.0015,6.7631,0;1.7335,6.7631,0;4.1167,2.6353,0;3.2492,1.1328,0;.866,5.2604,0;2.3816,2.6354,0;0,2.0104,0;.866,7.2708,0;4.1226,1.6302,0;.866,3.5104,0;0,3.0104,0;-1.7321,4.0104,0;7.0867,3.4962,0;8.4528,3.1302,0;-.866,3.5104,0;6.7207,2.1302,0;5.8547,1.6302,0;7.5867,2.6302,0;.866,8.2708,0;4.9887,1.1302,0;0,-.5,0;-1.3001,.2469,0;1.3001,.2469,0;-1.3012,1.7514,0;1.3012,1.7514,0;-.4341,5.5073,0;2.1662,5.5073,0;3.2454,3.6379,0;1.9453,1.386,0;-.4352,7.0118,0;2.1673,7.0118,0;4.549,2.8866,0;3.2477,.6328,0;-1.9821,3.5774,0;-1.4821,4.4434,0;-2.1651,4.2604,0;6.6537,3.2462,0;7.5197,3.7462,0;6.8367,3.9292,0;8.2028,3.5632,0;8.7028,2.6972,0;8.8858,3.3802,0;-1.116,3.0774,0;-.616,3.9434,0;6.4707,2.5632,0;6.9707,1.6972,0;6.1047,1.1972,0;5.6047,2.0632,0;.433,8.5208,0;7.8367,2.1972,0;
Duplicates	DB04468_p7
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04468_p7.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04468_p7.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000004250-0000004499/DB04468_p7.sdf